These include three allotropes named borophene, beta-12(β12) and chi-3(χ3), which
have been successfully synthesized by physical methods [26,27].
[26] A. J. Mannix, X. F. Zhou, B. Kiraly, J. D. Wood, D. Alducin, B. D. Myers, X. L. Liu, B. L. Fisher, U. Santiago, J. R. Guest, M. J. Yacaman, A. Ponce, A. R. Oganv, M. C. Hersam, N. P. Guisinger, Science 350 (2015) 1513–1516.
[27] B. J. Feng. J. Zhang, Q. Zhong, W. B. Li, S. Li, H, Li, P. Cheng, S. Meng, L. Chen, K. H. Wu, Nat. Chem. 8 (2016) 563-568.
I also found this one:
Izadi Vishkayi, S., Bagheri Tagani, M. Edge-Dependent Electronic and Magnetic Characteristics of Freestanding β 12-Borophene Nanoribbons. Nano-Micro Lett. 10, 14 (2018). DOI: 10.1007/s40820-017-0167-z
Perhaps you may find the link to the .cif from all of the above?
These include three allotropes named borophene, beta-12(β12) and chi-3(χ3), whichhave been successfully synthesized by physical methods [26,27].
[26] A. J. Mannix, X. F. Zhou, B. Kiraly, J. D. Wood, D. Alducin, B. D. Myers, X. L. Liu, B. L. Fisher, U. Santiago, J. R. Guest, M. J. Yacaman, A. Ponce, A. R. Oganv, M. C. Hersam, N. P. Guisinger, Science 350 (2015) 1513–1516. [27] B. J. Feng. J. Zhang, Q. Zhong, W. B. Li, S. Li, H, Li, P. Cheng, S. Meng, L. Chen, K. H. Wu, Nat. Chem. 8 (2016) 563-568.
I also found this one:
Izadi Vishkayi, S., Bagheri Tagani, M. Edge-Dependent Electronic and Magnetic Characteristics of Freestanding β 12-Borophene Nanoribbons. Nano-Micro Lett. 10, 14 (2018). DOI: 10.1007/s40820-017-0167-z
Perhaps you may find the link to the .cif from all of the above?
For obtaining optimized geometry, energies, and band structure, the Perdew−Burke−Ernzerhof [1] (PBE) functional in nonlocal corrected generalized gradient approximation [2] (GGA) was used. The OTFG ultrasoft pseudopotential was employed with a plane-wave basis with a kinetic energy cutoff of 520 eV in Monkhorst−Pack [3] k-mesh with a 0.04 Å separation in the two lattice directions for geometry optimization. The adjacent sheets were kept 20 Å away to avoid all possible interactions between two nanosheet layers. Individual atom position and lattice parameters have been simultaneously optimized with the chosen cutoff value for SCF tolerance (5.0 × 10-6 eV/ atom) and forces (0.01 eV/Å) to get the well-converged geometries of nanosheets.
All the calculations were performed using the Cambridge Ab initio Serial Total Energy Package (CASTEP) [4] program based on the above-mentioned density functional theory.
Perdew, J. P.; Burke, K.; Ernzerhof, M., Generalized Gradient Approximation Made Simple. Physical Review Letters 1996, 77 (18), 3865-3868. 10.1103/PhysRevLett.77.3865
Perdew, J. P.; Wang, Y., Accurate and simple analytic representation of the electron-gas correlation energy. Physical Review B 1992, 45 (23), 13244-13249. 10.1103/PhysRevB.45.13244
Ceperley, D. M.; Alder, B. J., Ground State of the Electron Gas by a Stochastic Method. Physical Review Letters 1980, 45 (7), 566-569. 10.1103/PhysRevLett.45.566
Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. I. J.; Refson, K.; Payne, M. C., First-principles methods using CASTEP. Zeitschrift für Kristallographie - Crystalline Materials 2005, 220 (5-6), 567-570. 10.1524/zkri.220.5.567.65075
Beta_12.cif file:
data_Beta_12_str
_audit_creation_date 2021-09-18
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'PMM2'
_symmetry_Int_Tables_number 25
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,z
-x,y,z
_cell_length_a 2.5600
_cell_length_b 20.0000
_cell_length_c 4.2600
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
B1 B 0.00000 0.00000 0.83833 0.00000 Uiso 1.00
B2 B 0.00000 0.00000 0.50500 0.00000 Uiso 1.00
B3 B 0.00000 0.00000 0.17167 0.00000 Uiso 1.00
B4 B -0.50000 0.00000 0.68718 0.00000 Uiso 1.00
B5 B -0.50000 0.00000 0.35385 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
B1 B2 1.420 . S
B1 B4 1.433 . S
B1 B4 1.433 1_655 S
B1 B3 1.420 1_556 S
B2 B3 1.420 . S
B2 B4 1.497 . S
B2 B4 1.497 1_655 S
B2 B5 1.433 . S
B2 B5 1.433 1_655 S
B3 B5 1.497 . S
B3 B5 1.497 1_655 S
B3 B1 1.420 1_554 S
B4 B1 1.433 1_455 S
B4 B5 1.420 . S
B4 B2 1.497 1_455 S
B5 B3 1.497 1_455 S
B5 B2 1.433 1_455 S
For obtaining optimized geometry, energies, and band structure, the Perdew−Burke−Ernzerhof [1] (PBE) functional in nonlocal corrected generalized gradient approximation [2] (GGA) was used. The OTFG ultrasoft pseudopotential was employed with a plane-wave basis with a kinetic energy cutoff of 520 eV in Monkhorst−Pack [3] k-mesh with a 0.04 Å separation in the two lattice directions for geometry optimization. The adjacent sheets were kept 20 Å away to avoid all possible interactions between two nanosheet layers. Individual atom position and lattice parameters have been simultaneously optimized with the chosen cutoff value for SCF tolerance (5.0 × 10-6 eV/ atom) and forces (0.01 eV/Å) to get the well-converged geometries of nanosheets.
All the calculations were performed using the Cambridge Ab initio Serial Total Energy Package (CASTEP) [4] program based on the above-mentioned density functional theory.
Perdew, J. P.; Burke, K.; Ernzerhof, M., Generalized Gradient Approximation Made Simple. Physical Review Letters 1996, 77 (18), 3865-3868. 10.1103/PhysRevLett.77.3865
Perdew, J. P.; Wang, Y., Accurate and simple analytic representation of the electron-gas correlation energy. Physical Review B 1992, 45 (23), 13244-13249. 10.1103/PhysRevB.45.13244
Ceperley, D. M.; Alder, B. J., Ground State of the Electron Gas by a Stochastic Method. Physical Review Letters 1980, 45 (7), 566-569. 10.1103/PhysRevLett.45.566
Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. I. J.; Refson, K.; Payne, M. C., First-principles methods using CASTEP. Zeitschrift für Kristallographie - Crystalline Materials 2005, 220 (5-6), 567-570. 10.1524/zkri.220.5.567.65075
Jiang et al. 2018 (DOI: 10.1016/j.jechem.2018.01.026) may be relevant literature? Here's a quote:
I also found this one:
Izadi Vishkayi, S., Bagheri Tagani, M. Edge-Dependent Electronic and Magnetic Characteristics of Freestanding β 12-Borophene Nanoribbons. Nano-Micro Lett. 10, 14 (2018). DOI: 10.1007/s40820-017-0167-z
Perhaps you may find the link to the .cif from all of the above?
Jiang et al. 2018 (DOI: 10.1016/j.jechem.2018.01.026) may be relevant literature? Here's a quote:
I also found this one:
Izadi Vishkayi, S., Bagheri Tagani, M. Edge-Dependent Electronic and Magnetic Characteristics of Freestanding β 12-Borophene Nanoribbons. Nano-Micro Lett. 10, 14 (2018). DOI: 10.1007/s40820-017-0167-z
Perhaps you may find the link to the .cif from all of the above?
More
VOTE
For obtaining optimized geometry, energies, and band structure, the Perdew−Burke−Ernzerhof [1] (PBE) functional in nonlocal corrected generalized gradient approximation [2] (GGA) was used. The OTFG ultrasoft pseudopotential was employed with a plane-wave basis with a kinetic energy cutoff of 520 eV in Monkhorst−Pack [3] k-mesh with a 0.04 Å separation in the two lattice directions for geometry optimization. The adjacent sheets were kept 20 Å away to avoid all possible interactions between two nanosheet layers. Individual atom position and lattice parameters have been simultaneously optimized with the chosen cutoff value for SCF tolerance (5.0 × 10-6 eV/ atom) and forces (0.01 eV/Å) to get the well-converged geometries of nanosheets.
Beta_12.cif file:
Chi_3.cif file:
For obtaining optimized geometry, energies, and band structure, the Perdew−Burke−Ernzerhof [1] (PBE) functional in nonlocal corrected generalized gradient approximation [2] (GGA) was used. The OTFG ultrasoft pseudopotential was employed with a plane-wave basis with a kinetic energy cutoff of 520 eV in Monkhorst−Pack [3] k-mesh with a 0.04 Å separation in the two lattice directions for geometry optimization. The adjacent sheets were kept 20 Å away to avoid all possible interactions between two nanosheet layers. Individual atom position and lattice parameters have been simultaneously optimized with the chosen cutoff value for SCF tolerance (5.0 × 10-6 eV/ atom) and forces (0.01 eV/Å) to get the well-converged geometries of nanosheets.
Beta_12.cif file:
Chi_3.cif file:
More
VOTE